N-cyclopentyl-4-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine

• ChemBase编号: 397331
• 分子式: C21H26N6
• 平均质量: 362.47134
• 单一同位素质量: 362.22189486
• SMILES: c12nc(cc(c1cc[nH]2)c1nc(N2CCNCC2)ccc1)NC1CCCC1
• Canonical SMILES: N1CCN(CC1)c1cccc(n1)c1cc(NC2CCCC2)nc2c1cc[nH]2
• InChI: InChI=1S/C21H26N6/c1-2-5-15(4-1)24-19-14-17(16-8-9-23-21(16)26-19)18-6-3-7-20(25-18)27-12-10-22-11-13-27/h3,6-9,14-15,22H,1-2,4-5,10-13H2,(H2,23,24,26)
• InChIKey: NHVQQSXLEKRGMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopentyl-4-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• IUPAC传统名: N-cyclopentyl-4-[6-(piperazin-1-yl)pyridin-2-yl]-1H-pyrrolo[2,3-b]pyridin-6-amine
• 别名: N-cyclopentyl-4-(6-piperazin-1-ylpyridin-2-yl)-1H-pyrrolo[2,3-b]pyridin-6-amine

理论计算性质

JChem

• Acid pKa: 14.840233
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.50277334
• LogD (pH = 7.4): 2.2246227
• Log P: 3.6257112
• 摩尔折射率: 109.9655 cm^3
• 极化性: 42.995686 Å^3
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.82
• LOG S: -3.24
• 极化表面积: 68.87 Å^2
• 可自由旋转的化学键: 4